2-(4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 652654
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2c(C1c1cccc(c1)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O3/c1-31-22-6-4-5-20(17-22)27-26-24(23-7-2-3-8-25(23)28-26)13-14-29(27)18-19-9-11-21(12-10-19)32-16-15-30/h2-12,17,27-28,30H,13-16,18H2,1H3
• InChIKey: RSARVIMGMMHSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[1-(3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6330621
• LogD (pH = 7.4): 4.445012
• Log P: 4.476563
• Molar Refractivity: 126.9884 cm^3
• Polarizability: 50.339405 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.54
• LOG S: -4.81
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 6